2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid

C9H14O4S2 — CID 57275706

IUPAC2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)C1SCCS1
InChIInChI=1S/C9H14O4S2/c1-3-13-7(12)9(2,6(10)11)8-14-4-5-15-8/h8H,3-5H2,1-2H3,(H,10,11)
InChIKeyCUWJAZYXADAIIH-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.45
Rot. Bonds4

About 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid

2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid (PubChem CID 57275706) has the molecular formula C9H14O4S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
PubChem CID57275706
Molecular FormulaC9H14O4S2
Molecular Weight250.34 g/mol
Exact Mass250.03
IUPAC Name2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)C1SCCS1
InChIInChI=1S/C9H14O4S2/c1-3-13-7(12)9(2,6(10)11)8-14-4-5-15-8/h8H,3-5H2,1-2H3,(H,10,11)
InChIKeyCUWJAZYXADAIIH-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid (CID 57275706) is 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(C(=O)O)C1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is CUWJAZYXADAIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S2/c1-3-13-7(12)9(2,6(10)11)8-14-4-5-15-8/h8H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid?
2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 57275706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).